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Chloro(Cyclopentadienyl)Bis(Triphenylphosphine)Ruthenium
CAS: 32993-05-8 | C41H35ClP2Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32993-05-8
Molecular Formula:
C41H35ClP2Ru
Molecular Mass:
726.20 g/mol
Names and Synonyms:
Chloro(Cyclopentadienyl)Bis(Triphenylphosphine)Ruthenium
Ruthenium, chloro(η5-2,4-cyclopentadien-1-yl)bis(triphenylphosphine)-
Ruthenium, chloro-π-cyclopentadienylbis(triphenylphosphine)-
Chloro(η5-2,4-cyclopentadien-1-yl)bis(triphenylphosphine)ruthenium
Chloro-π-cyclopentadienylbis(triphenylphosphine)ruthenium
Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium
Chloro(η5-cyclopentadienyl)bis(triphenylphosphine)ruthenium
Bis(triphenylphosphine)cyclopentadienylruthenium chloride
η5-Cyclopentadienylbis(triphenylphosphine)ruthenium chloride
Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium(II)
Cyclopentadienylbis(triphenylphosphine)ruthenium chloride
Chloro(η-cyclopentadienyl)bis(triphenylphosphine)ruthenium
Bis(triphenylphosphine)(chloro)cyclopentadienylruthenium
Bis(triphenylphosphine)(cyclopentadiene)ruthenium chloride
Identifiers:
SMILES:
[Cl-].[Ru+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/2C18H15P.C5H5.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 726.20 g/mol | CAS Common Chemistry |
| 726.2020000000002 g/mol | RDKit | |
| 726.09460136 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ru+2]1234([CH]=5[CH]4=[CH]3[CH-]2[CH]51)([P](C=6C=CC=CC6)(C=7C=CC=CC7)C=8C=CC=CC8)[P](C=9C=CC=CC9)(C=%10C=CC=CC%10)C=%11C=CC=CC%11 | CAS Common Chemistry |
| InChI | InChI=1S/2C18H15P.C5H5.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h2*1-15H;1-5H;1H;/q;;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QHMOWPJARYQHOB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Chloro(η5-cyclopentadienyl)bis(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium | CAS Common Chemistry | |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.296600000000005 | RDKit |
| Molar Refractivity | 192.33099999999948 | RDKit |
